2-[[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol

C21H14ClN3O4 — CID 4655659

IUPAC2-[[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)c1
InChIInChI=1S/C21H14ClN3O4/c22-15-3-1-13(2-4-15)9-21-24-18-11-16(5-8-20(18)29-21)23-12-14-10-17(25(27)28)6-7-19(14)26/h1-8,10-12,26H,9H2/b23-12+
InChIKeyUDBUBOWFKAAPJP-FSJBWODESA-N
MW407.81 g/mol
LogP5.44
Rot. Bonds5

About 2-[[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol

2-[[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol (PubChem CID 4655659) has the molecular formula C21H14ClN3O4 and a molecular weight of 407.81 g/mol. Its IUPAC name is 2-[[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
PubChem CID4655659
Molecular FormulaC21H14ClN3O4
Molecular Weight407.81 g/mol
Exact Mass407.07
IUPAC Name2-[[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)c1
InChIInChI=1S/C21H14ClN3O4/c22-15-3-1-13(2-4-15)9-21-24-18-11-16(5-8-20(18)29-21)23-12-14-10-17(25(27)28)6-7-19(14)26/h1-8,10-12,26H,9H2/b23-12+
InChIKeyUDBUBOWFKAAPJP-FSJBWODESA-N
XLogP5.44
TPSA101.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.81
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol?
The IUPAC name of 2-[[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol (CID 4655659) is 2-[[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-[[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol?
The canonical SMILES for 2-[[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)c1.
What is the InChIKey of 2-[[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol?
The InChIKey is UDBUBOWFKAAPJP-FSJBWODESA-N. The full InChI is InChI=1S/C21H14ClN3O4/c22-15-3-1-13(2-4-15)9-21-24-18-11-16(5-8-20(18)29-21)23-12-14-10-17(25(27)28)6-7-19(14)26/h1-8,10-12,26H,9H2/b23-12+.
What are the key properties of 2-[[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol?
2-[[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol has a molecular weight of 407.81 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol is sourced from PubChem (CID 4655659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).